2-(benzyloxy)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 403532
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)COCc2ccccc2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)COCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-17-6-5-9-21-19(17)14-22-10-12-23(13-11-22)20(24)16-25-15-18-7-3-2-4-8-18/h2-9H,10-16H2,1H3
• InChIKey: SEDBUNLYHMQUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-[(benzyloxy)acetyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.784222
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4232476
• LogD (pH = 7.4): 1.9047781
• Log P: 1.9162289
• 摩尔折射率: 98.3501 cm^3
• 极化性: 38.214275 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.23
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6